Identification of abemaciclib derivatives targeting cyclin-dependent kinase 4 and 6 using molecular dynamics, binding free energy calculation, synthesis, and pharmacological evaluation

Identification of abemaciclib derivatives targeting cyclin-dependent kinase 4 and 6 using molecular dynamics, binding free energy calculation, synthesis, and pharmacological evaluation

CDK4/6 plays a crucial role in various cancers and is an effective anticancer drug target. However, the gap between clinical requirements and approved CDK4/6 drugs is unresolved. Thus, there is an urgent need to develop selective and oral CDK4/6 inhibitors, particularly for monotherapy. Here, we stu...

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Bibliographic Details
Main Authors: Yanting Zhou, Xiandeng Li, Peifang Luo, Huiting Chen, Yan Zhou, Xueting Zheng, Yuan Yin, Haoche Wei, Hongji Liu, Wen Xia, Mingsong Shi, Xiaoan Li
Format: Article
Language:English
Published: Frontiers Media S.A. 2023-05-01
Series:Frontiers in Pharmacology
Subjects:
abemaciclib
cyclin-dependent kinase 4
cyclin-dependent kinase 6
inhibitor
molecular dynamics simulation
binding free energy
Online Access:https://www.frontiersin.org/articles/10.3389/fphar.2023.1154654/full

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